Orbital- and spin-dependent excitonic effects in optical properties of graphene-based systems

Vo Khuong Dien^1*, Nguyen Thi Han¹, Ming-Fa Lin¹

¹Department of Physics, National Cheng Kung University, Tainan, Taiwan

* Presenter:Vo Khuong Dien, email:vokhuongdien@gmail.com

Graphene-based materials have attracted enormous interest, due to their fascinating optical and electronic properties. In this work, we present the first-principles calculations to evaluate the interaction between electrons and holes in 2D graphene-related systems, moreover, the main features of crystal symmetries, electronic energy spectra, wave functions, and other optical properties also have been carried out. As result, the critical factor of various atoms, orbitals, spin configurations, and coupled electron-hole excitations are directly linked together under the unified viewpoint. The current study is of paramount importance, not only for basic sciences but also for high-tech applications, e.g., spintronic and hydrogen energy storage applications.

Keywords: Excitonic effects, Orbital hybridations, Spin-dependent optical excitations, Optical properties, GW+BSE calculations